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Hydrogenation of pyridine and hydrogenolysis of piperidine over $γ$-Mo2N catalyst: a DFT study
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Increasing demands on producing environmentally friendly products are becoming a driving force for designing highly active catalysts. Thus, surfaces that efficiently catalyse the nitrogen reduction reactions are greatly sought in moderating air-pollutant emissions. This contribution aims to computationally investigate the hydrodenitrogenation (HDN) networks of pyridine over the γ-Mo2N(111) surface using a density functional theory (DFT) approach. Various adsorption configurations have been considered for the molecularly adsorbed pyridine. Findings indicate that pyridine can be adsorbed via side-on and end-on modes in six geometries in which one adsorption site is revealed to have the lowest adsorption energy (–45.3 kcal/mol). Over a nitrogen hollow site adsorption site, initial HDN steps proceed by the stepwise hydrogenation of pyridine into piperidine followed by the Langmuir–Hinshelwood mechanism. The obtained findings are the first to theoretically model the hydrogenation pathways of pyridine to form piperidine and then the hydrogenolysis of piperidine producing C5H12 and NH3 over metal nitride. These paved the way for further investigations to better understanding such an important nitrogen removal reactions.

Publication Date
Mon Mar 01 2010
Journal Name
Al-khwarizmi Engineering Journal
Microstructure and Some Properties of Aluminum-Silicon Matrix Composites Reinforced by Alumina or Chromia
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In this work, yttrium oxide particles (powder) reinforced AL-Si matrix composites (Y2O3/Al-Si) and Chromium oxide particles reinforced AL-Si matrix composites (Cr2O3/AL-Si) were prepared by direct squeeze casting. The volume percentages of yttrium oxide used are (4, 8.1, 12.1, 16.1 vol %) and the volume percentages of the chromium oxide particles used are (3.1, 6.3, 9.4, 12.5 vol. %). The parameters affecting the preparation of Y2O3/Al-Si and Cr2O3/AL-Si composites by direct squeeze casting process were studied. The molten Al-Si alloy with yttrium oxide particles or with chromium oxide particles was stirred again using an electrical stirrer at speed 500 rpm  and the molten alloy was  poured  into the squeeze die cavity. Th

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Publication Date
Sun Nov 01 2020
Journal Name
Journal Of Physics: Conference Series
Synthesis, Characterization and Biological Activity of Mixed Ligand Metal Salts Complexes with Various Ligands
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Metal (III) and (II) coordination compounds of o- phenylenediamine, oxalic acid dihydrate and 8-hydroxyquinoline were synthesized for mixed ligand complexes and characterized using FT-IR, UV-Vis and mass spectra, atomic absorption, elemental analysis, electric conductance and magnetic susceptibility measurements. In addition, thermal behavior (TGA) of the metal complexes (1-6) showed good agreement with the formula suggested from the analytical data. The stoichiometric reaction between the metal (III) and (II) ions with three various ligands in molar ratio at aqueous ethyl alchol for (1:1:1:1) (M: O-PDA: OA: 8-HQ) [where M = Cr+3, Mn+2, Co+2, Ni+2. Cu+2 and Zn+2; O-PDA = O-Phenylenediamine; OA = Oxalic acid and 8-HQ = 8-Hydroxyquinoline]. R

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Publication Date
Wed Mar 27 2013
Journal Name
Engineering And Technology Journal
Total and Matric Suction in Unsaturated Soil with the Existence of Different Salts Content
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Publication Date
Mon Sep 01 2014
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Electronic payments system and its relationship to the effectiveness of commercial banks: Applied Research
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      That the electronic payments system plays an important role in the effectiveness of commercial banks by attracting domestic or foreign investors, especially in the banking sector , It must keep abreast of global developments and technology in the field of banking that lead to the effectiveness of the bank by providing modern banking services and good customer service that improves the reputation of the bank, as well as develop its activities and promotes economic development at the country level , The technological progress of the bank will increase the speed of conducting banking operations, accuracy and safer , here should be laws and regulations related to electronic payment systems keep pace with the la

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Publication Date
Sun Apr 02 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Conjugation of Steroidal and Non – Steroidal Anti- Inflammatory Drugs as Possible Mutual Prodrug
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Prednisolone (SAID) was conjugated with ibuprofen (NSAID) through an amino acid (glycine) as a spacer arm to synthesize the following compound:

Prednisolone – glycine – ibuprofen.

    The method employed consists of converting the carboxylic acid function of (R,S) – ibuprofen – glycine to the highly reactive acid chloride and subsequent reaction with the C21 hydroxyl group of prednisolone. This reactive intermediate was found to react as well with the C17 tertiary hydroxyl group of the steroid to form three compounds and eight diastereomers. These results were confirmed by T.L.C, and the desired compound was separated by column chromatograph

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Publication Date
Fri Dec 30 2022
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Comparison of Estimation Sonic Shear Wave Time Using Empirical Correlations and Artificial Neural Network
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Wellbore instability and sand production onset modeling are very affected by Sonic Shear Wave Time (SSW). In any field, SSW is not available for all wells due to the high cost of measuring. Many authors developed empirical correlations using information from selected worldwide fields for SSW prediction. Recently, researchers have used different Artificial Intelligence methods for estimating SSW. Three existing empirical correlations of Carroll, Freund, and Brocher are used to estimate SSW in this paper, while a fourth new empirical correlation is established. For comparing with the empirical correlation results, another study's Artificial Neural Network (ANN) was used. The same data t

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Publication Date
Thu Aug 22 2019
Journal Name
Separation Science And Technology
Modification of Langmuir model for simulating initial pH and temperature effects on sorption process
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Publication Date
Fri Aug 25 2023
Journal Name
Journal Of Composites Science
Powder Metallurgy Preparation and Characterization of Titanium-Titanium Diboride Composite Targeted for Dental Implant
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Due to the advantages over other metallic materials, such as superior corrosion resistance, excellent biocompatibility, and favorable mechanical properties, titanium, its alloys and related composites, are frequently utilized in biomedical applications, particularly in orthopedics and dentistry. This work focuses on developing novel titanium-titanium diboride (TiB2; ceramic material) composites for dental implants where TiB2 additions were estimated to be 9 wt.%. In a steel mold, Ti-TiB2 composites were fabricated using a powder metallurgy technique and sintered for five hours at 1200 °C. Microstructural and chemical properties were analyzed by energy dispersive X-ray spectroscopy (EDX), scanning electron microscopy (SEM), and X-ra

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Publication Date
Thu Jan 01 2015
Journal Name
Mediterranean Journal Of Social Sciences
How are the Performance of Small Businesses Influenced by HRM Practices and Governmental Support?
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Human resources have been regarded as the most important asset for any organization because of its essential part in achieving the sustainable competitive advantage and survival. Managing human resources is very challenging and requires an effective bundle of practices that contribute to attaining the organizational goals. This study tries to confirm the importance of HRM practices in small businesses which came to play a vital role in the economies of the world, through clarifying the influence of HRM practices on the organizational performance, using a mediating variable (employees’ outcomes). Also the study attempts to highlight the key role of governmental support from view point of small businesses, through verifying the significant

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Publication Date
Sat Jul 17 2021
Journal Name
Revista Geintec-gestao Inovacao E Tecnologias
Moderating Role of Virtual Teams on the Relation between Cultural Intelligence and Strategic Excellence
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Based on the theoretical review of researches and studies concerned with virtual teams in organizations, it was found that the role of virtual teams varies from case to another, and it may be positive or opposite. The purpose of the current research is to examine the role of virtual teams in the impact of cultural intelligence on the strategic excellence of Zain worldwide Group. An electronic questionnaire was designed through the (Google) and (Microsoft) forms, and distributed then on a sample of (146) participants with a high organizational level of the HRM departments within the group. The results showed that there was a positive moderator role of virtual teams in the relationship of cultural intelligence and strategic excellence

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